(4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide

C17H12ClF6N5O3 — CID 162520880

IUPAC(4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(OC(F)(F)F)c(Cl)c2)c2ccnc(C(F)(F)F)n2)N1
InChIInChI=1S/C17H12ClF6N5O3/c18-8-5-7(1-2-11(8)32-17(22,23)24)12(29-13(30)10-6-26-15(31)28-10)9-3-4-25-14(27-9)16(19,20)21/h1-5,10,12H,6H2,(H,29,30)(H2,26,28,31)/t10-,12?/m0/s1
InChIKeyMHMHEAUTLQYUIO-NUHJPDEHSA-N
MW483.76 g/mol
LogP2.93
Rot. Bonds5

About (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162520880) has the molecular formula C17H12ClF6N5O3 and a molecular weight of 483.76 g/mol. Its IUPAC name is (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID162520880
Molecular FormulaC17H12ClF6N5O3
Molecular Weight483.76 g/mol
Exact Mass483.05
IUPAC Name(4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(OC(F)(F)F)c(Cl)c2)c2ccnc(C(F)(F)F)n2)N1
InChIInChI=1S/C17H12ClF6N5O3/c18-8-5-7(1-2-11(8)32-17(22,23)24)12(29-13(30)10-6-26-15(31)28-10)9-3-4-25-14(27-9)16(19,20)21/h1-5,10,12H,6H2,(H,29,30)(H2,26,28,31)/t10-,12?/m0/s1
InChIKeyMHMHEAUTLQYUIO-NUHJPDEHSA-N
XLogP2.93
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.76
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 162520880) is (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(OC(F)(F)F)c(Cl)c2)c2ccnc(C(F)(F)F)n2)N1.
What is the InChIKey of (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is MHMHEAUTLQYUIO-NUHJPDEHSA-N. The full InChI is InChI=1S/C17H12ClF6N5O3/c18-8-5-7(1-2-11(8)32-17(22,23)24)12(29-13(30)10-6-26-15(31)28-10)9-3-4-25-14(27-9)16(19,20)21/h1-5,10,12H,6H2,(H,29,30)(H2,26,28,31)/t10-,12?/m0/s1.
What are the key properties of (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 483.76 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162520880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).